[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone

C20H27N3O4 — CID 155497643

IUPAC[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCOCCC[C@@]1(CO)CN(C(=O)c2ccc(-c3ccn[nH]3)cc2)CC[C@H]1O
InChIInChI=1S/C20H27N3O4/c1-27-12-2-9-20(14-24)13-23(11-8-18(20)25)19(26)16-5-3-15(4-6-16)17-7-10-21-22-17/h3-7,10,18,24-25H,2,8-9,11-14H2,1H3,(H,21,22)/t18-,20+/m1/s1
InChIKeyFHISEEJLKXGGKH-QUCCMNQESA-N
MW373.45 g/mol
LogP1.69
Rot. Bonds7

About [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone

[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone (PubChem CID 155497643) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
PubChem CID155497643
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCOCCC[C@@]1(CO)CN(C(=O)c2ccc(-c3ccn[nH]3)cc2)CC[C@H]1O
InChIInChI=1S/C20H27N3O4/c1-27-12-2-9-20(14-24)13-23(11-8-18(20)25)19(26)16-5-3-15(4-6-16)17-7-10-21-22-17/h3-7,10,18,24-25H,2,8-9,11-14H2,1H3,(H,21,22)/t18-,20+/m1/s1
InChIKeyFHISEEJLKXGGKH-QUCCMNQESA-N
XLogP1.69
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 155503436
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxylic acid
CID 166614264
1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 155496901
1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 155496022
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 155502443
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 155506478
2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide
CID 155506777
6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid
CID 155972519
(5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155495563
methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate
CID 157018186
[4-(1H-pyrazol-5-yl)phenyl]-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone
CID 72905498
(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
CID 155504004

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The IUPAC name of [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone (CID 155497643) is [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone is COCCC[C@@]1(CO)CN(C(=O)c2ccc(-c3ccn[nH]3)cc2)CC[C@H]1O.
What is the InChIKey of [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The InChIKey is FHISEEJLKXGGKH-QUCCMNQESA-N. The full InChI is InChI=1S/C20H27N3O4/c1-27-12-2-9-20(14-24)13-23(11-8-18(20)25)19(26)16-5-3-15(4-6-16)17-7-10-21-22-17/h3-7,10,18,24-25H,2,8-9,11-14H2,1H3,(H,21,22)/t18-,20+/m1/s1.
What are the key properties of [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone has a molecular weight of 373.45 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 155497643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).